element(s): ['C', 'F'] AFLOW prototype label: AB4_mC20_15_e_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.8976', '0.49323413', '0.98188275', '115.6606', '0.68325323', '0.60491379', '0.99336632', '0.7154247', '0.41183968', '0.63915059', '0.61511786'] Parameter values for parameter set 1: ['8.7067', '0.51183571', '1.0053292', '120.2374', '0.32407854', '0.60275566', '0.35049859', '0.71251742', '0.39647486', '0.0022131469', '0.60962212'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'F', 'F'] representative atom coordinates = [[0. 0.68325323 0.25 ] [0.60491379 0.99336632 0.7154247 ] [0.41183968 0.63915059 0.61511786]] spacegroup = 15 cell = [[8.8976, 0, 0], [0, 4.3886, 0], [-3.7832049574732, 0, 7.8747727084501]] ========================================= Step Time Energy fmax BFGS: 0 09:20:22 -53.264604 2.1491 BFGS: 1 09:20:22 -53.397242 2.1405 BFGS: 2 09:20:22 -53.571254 0.9276 BFGS: 3 09:20:22 -53.518054 2.2736 BFGS: 4 09:20:22 -53.585225 0.1737 BFGS: 5 09:20:22 -53.586458 0.1678 BFGS: 6 09:20:22 -53.608856 0.2529 BFGS: 7 09:20:22 -53.630526 0.4053 BFGS: 8 09:20:22 -53.652443 0.5228 BFGS: 9 09:20:22 -53.674717 0.6231 BFGS: 10 09:20:22 -53.697296 0.7146 BFGS: 11 09:20:22 -53.720095 0.8022 BFGS: 12 09:20:22 -53.743036 0.8884 BFGS: 13 09:20:22 -53.766070 0.9747 BFGS: 14 09:20:22 -53.789169 1.0615 BFGS: 15 09:20:22 -53.812315 1.1493 BFGS: 16 09:20:22 -53.835493 1.2381 BFGS: 17 09:20:22 -53.858690 1.3281 BFGS: 18 09:20:22 -53.881895 1.4194 BFGS: 19 09:20:22 -53.905094 1.5121 BFGS: 20 09:20:22 -53.928278 1.6061 BFGS: 21 09:20:22 -53.951434 1.7017 BFGS: 22 09:20:22 -53.974553 1.7987 BFGS: 23 09:20:22 -53.997859 1.8960 BFGS: 24 09:20:22 -54.021144 1.9966 BFGS: 25 09:20:22 -54.044393 2.0982 BFGS: 26 09:20:22 -54.067733 2.2013 BFGS: 27 09:20:22 -54.091015 2.3066 BFGS: 28 09:20:22 -54.114234 2.4129 BFGS: 29 09:20:22 -54.137386 2.5208 BFGS: 30 09:20:22 -54.160472 2.6302 BFGS: 31 09:20:22 -54.183494 2.7413 BFGS: 32 09:20:22 -54.206456 2.8538 BFGS: 33 09:20:22 -54.229365 2.9679 BFGS: 34 09:20:22 -54.252232 3.0834 BFGS: 35 09:20:22 -54.275314 3.2004 BFGS: 36 09:20:22 -54.298606 3.3184 BFGS: 37 09:20:22 -54.322156 3.4380 BFGS: 38 09:20:22 -54.346094 3.5583 BFGS: 39 09:20:22 -54.370341 3.6792 BFGS: 40 09:20:22 -54.394895 3.8005 BFGS: 41 09:20:22 -54.419897 3.9225 BFGS: 42 09:20:22 -54.445728 4.0432 BFGS: 43 09:20:23 -54.470686 4.1651 BFGS: 44 09:20:23 -54.493984 4.2927 BFGS: 45 09:20:23 -54.516803 4.4288 BFGS: 46 09:20:23 -54.538777 4.5677 BFGS: 47 09:20:23 -54.560228 4.7099 BFGS: 48 09:20:23 -54.581499 4.8556 BFGS: 49 09:20:23 -54.602081 5.0037 BFGS: 50 09:20:23 -54.622690 5.1545 BFGS: 51 09:20:23 -54.643302 5.3063 BFGS: 52 09:20:23 -54.664834 5.4602 BFGS: 53 09:20:23 -54.687046 5.6132 BFGS: 54 09:20:23 -54.709930 5.7665 BFGS: 55 09:20:23 -54.732943 5.9167 BFGS: 56 09:20:23 -54.755708 6.0737 BFGS: 57 09:20:23 -54.779475 6.2329 BFGS: 58 09:20:23 -54.804465 6.3894 BFGS: 59 09:20:23 -54.829706 6.5506 BFGS: 60 09:20:23 -54.855979 6.7123 BFGS: 61 09:20:23 -54.882097 6.8822 BFGS: 62 09:20:23 -54.910042 7.0482 BFGS: 63 09:20:23 -54.942090 7.1968 BFGS: 64 09:20:23 -54.977400 7.3437 BFGS: 65 09:20:23 -55.015392 7.4890 BFGS: 66 09:20:23 -55.055483 7.6320 BFGS: 67 09:20:23 -55.097273 7.7748 BFGS: 68 09:20:23 -55.140493 7.9183 BFGS: 69 09:20:23 -55.184934 8.0628 BFGS: 70 09:20:23 -55.230599 8.2090 BFGS: 71 09:20:23 -55.277988 8.3558 BFGS: 72 09:20:23 -55.328145 8.5021 BFGS: 73 09:20:23 -55.379984 8.6437 BFGS: 74 09:20:23 -55.432691 8.7919 BFGS: 75 09:20:24 -55.487395 8.9405 BFGS: 76 09:20:24 -55.542039 9.0831 BFGS: 77 09:20:24 -55.598631 9.2511 BFGS: 78 09:20:24 -55.655743 9.3912 BFGS: 79 09:20:24 -55.715329 9.5735 BFGS: 80 09:20:24 -55.774234 9.7327 BFGS: 81 09:20:24 -55.835099 9.9138 BFGS: 82 09:20:24 -55.895211 10.0714 BFGS: 83 09:20:24 -55.954888 10.2286 BFGS: 84 09:20:24 -56.014821 10.3951 BFGS: 85 09:20:24 -56.075169 10.5665 BFGS: 86 09:20:24 -56.135981 10.7539 BFGS: 87 09:20:24 -56.197924 10.9399 BFGS: 88 09:20:24 -56.260024 11.1415 BFGS: 89 09:20:24 -56.322593 11.3461 BFGS: 90 09:20:24 -56.385076 11.5550 BFGS: 91 09:20:24 -56.447689 11.7677 BFGS: 92 09:20:24 -56.510261 11.9865 BFGS: 93 09:20:24 -56.572822 12.2093 BFGS: 94 09:20:24 -56.635472 12.4376 BFGS: 95 09:20:24 -56.697692 12.6763 BFGS: 96 09:20:24 -56.760184 12.9112 BFGS: 97 09:20:24 -56.822366 13.1599 BFGS: 98 09:20:24 -56.884510 13.4088 BFGS: 99 09:20:24 -56.946913 13.6660 BFGS: 100 09:20:25 -57.008608 13.9368 BFGS: 101 09:20:25 -57.070488 14.1996 BFGS: 102 09:20:25 -57.132597 14.4712 BFGS: 103 09:20:25 -57.193747 14.7589 BFGS: 104 09:20:25 -57.255034 15.0426 BFGS: 105 09:20:25 -57.316451 15.3349 BFGS: 106 09:20:25 -57.377228 15.6433 BFGS: 107 09:20:25 -57.437729 15.9508 BFGS: 108 09:20:25 -57.498368 16.2618 BFGS: 109 09:20:25 -57.558819 16.5849 BFGS: 110 09:20:25 -57.619113 16.9186 BFGS: 111 09:20:25 -57.679287 17.2628 BFGS: 112 09:20:25 -57.740125 17.6019 BFGS: 113 09:20:25 -57.801109 17.9576 BFGS: 114 09:20:25 -57.862257 18.3215 BFGS: 115 09:20:25 -57.924122 18.6931 BFGS: 116 09:20:25 -57.985775 19.0761 BFGS: 117 09:20:26 -58.047891 19.4603 BFGS: 118 09:20:26 -58.110226 19.8564 BFGS: 119 09:20:26 -58.172466 20.2639 BFGS: 120 09:20:26 -58.234969 20.6762 BFGS: 121 09:20:26 -58.297706 21.0974 BFGS: 122 09:20:26 -58.360463 21.5301 BFGS: 123 09:20:26 -58.423423 21.9697 BFGS: 124 09:20:26 -58.487256 22.4136 BFGS: 125 09:20:26 -58.552144 22.8706 BFGS: 126 09:20:26 -58.617544 23.3461 BFGS: 127 09:20:26 -58.684193 23.8155 BFGS: 128 09:20:26 -58.752765 24.3032 BFGS: 129 09:20:26 -58.825942 24.2849 BFGS: 130 09:20:26 -58.897948 24.2401 BFGS: 131 09:20:26 -58.969734 24.2056 BFGS: 132 09:20:26 -59.032288 24.9387 BFGS: 133 09:20:26 -59.105028 25.1022 BFGS: 134 09:20:26 -59.177906 25.2778 BFGS: 135 09:20:26 -59.251766 25.5348 BFGS: 136 09:20:26 -59.326084 25.8013 BFGS: 137 09:20:26 -59.400557 26.1367 BFGS: 138 09:20:27 -59.479855 26.3799 BFGS: 139 09:20:27 -59.558630 26.7634 BFGS: 140 09:20:27 -59.645203 26.9863 BFGS: 141 09:20:27 -59.730080 27.4139 BFGS: 142 09:20:27 -59.821362 27.6839 BFGS: 143 09:20:27 -59.913508 28.0799 BFGS: 144 09:20:27 -60.009861 28.4105 BFGS: 145 09:20:27 -60.108817 28.7795 BFGS: 146 09:20:27 -60.207961 29.1462 BFGS: 147 09:20:27 -60.308802 29.5066 BFGS: 148 09:20:27 -60.411641 29.8638 BFGS: 149 09:20:27 -60.517433 30.2108 BFGS: 150 09:20:27 -60.626044 30.5523 BFGS: 151 09:20:27 -60.737850 30.8863 BFGS: 152 09:20:27 -60.854093 31.1918 BFGS: 153 09:20:27 -60.973163 31.5373 BFGS: 154 09:20:27 -61.102002 31.7319 BFGS: 155 09:20:27 -61.231097 32.0984 BFGS: 156 09:20:28 -61.375214 32.4048 BFGS: 157 09:20:28 -61.515441 32.6852 BFGS: 158 09:20:28 -61.674902 33.3411 BFGS: 159 09:20:28 -61.837139 33.7235 BFGS: 160 09:20:28 -62.016456 34.2550 BFGS: 161 09:20:28 -62.203322 34.6969 BFGS: 162 09:20:28 -62.402180 35.1922 BFGS: 163 09:20:28 -62.609065 35.6674 BFGS: 164 09:20:28 -62.824682 36.1482 BFGS: 165 09:20:28 -63.047799 36.6211 BFGS: 166 09:20:28 -63.277260 37.0988 BFGS: 167 09:20:28 -63.511549 37.5572 BFGS: 168 09:20:28 -63.752505 38.0115 BFGS: 169 09:20:28 -63.999824 38.4592 BFGS: 170 09:20:29 -64.252258 38.8826 BFGS: 171 09:20:29 -64.513535 39.3327 BFGS: 172 09:20:29 -64.782235 39.7554 BFGS: 173 09:20:29 -65.063349 40.2243 BFGS: 174 09:20:29 -65.353578 40.6597 BFGS: 175 09:20:29 -65.660096 41.1899 BFGS: 176 09:20:29 -65.979672 41.7288 BFGS: 177 09:20:29 -66.317229 42.3981 BFGS: 178 09:20:29 -66.662584 43.1250 BFGS: 179 09:20:29 -67.003372 43.8892 BFGS: 180 09:20:29 -67.349387 44.9149 BFGS: 181 09:20:30 -67.689590 46.7397 BFGS: 182 09:20:30 -68.029113 48.7415 BFGS: 183 09:20:30 -68.352436 50.6637 BFGS: 184 09:20:30 -68.671084 52.5022 BFGS: 185 09:20:30 -69.021899 54.0945 BFGS: 186 09:20:30 -69.409414 55.4246 BFGS: 187 09:20:30 -69.787972 57.0569 BFGS: 188 09:20:30 -70.349302 58.6840 BFGS: 189 09:20:30 -71.178836 59.5604 BFGS: 190 09:20:30 -72.231194 60.1265 BFGS: 191 09:20:30 -73.521616 60.4677 BFGS: 192 09:20:30 -75.077550 60.5656 BFGS: 193 09:20:30 -76.921058 60.4013 BFGS: 194 09:20:30 -79.069888 59.9480 BFGS: 195 09:20:31 -81.529105 59.2044 BFGS: 196 09:20:31 -84.288933 58.1982 BFGS: 197 09:20:31 -87.332671 56.9742 BFGS: 198 09:20:31 -90.620893 55.6211 BFGS: 199 09:20:31 -94.107585 54.2403 BFGS: 200 09:20:31 -97.748621 52.8570 BFGS: 201 09:20:31 -101.397511 51.0143 BFGS: 202 09:20:31 -104.967937 50.0465 BFGS: 203 09:20:31 -108.617858 49.3840 BFGS: 204 09:20:31 -111.796487 49.0412 BFGS: 205 09:20:31 -114.658689 48.8987 BFGS: 206 09:20:31 -117.286312 48.8782 BFGS: 207 09:20:31 -119.729925 48.9378 BFGS: 208 09:20:32 -122.057258 49.0258 BFGS: 209 09:20:32 -124.383560 49.1050 BFGS: 210 09:20:32 -126.868909 49.1324 BFGS: 211 09:20:32 -129.469136 49.1209 BFGS: 212 09:20:32 -132.220921 49.0545 BFGS: 213 09:20:32 -135.135958 48.9325 BFGS: 214 09:20:32 -138.189809 48.7542 BFGS: 215 09:20:32 -141.392015 48.5258 BFGS: 216 09:20:32 -144.395541 48.2880 BFGS: 217 09:20:32 -147.249848 48.0355 BFGS: 218 09:20:32 -149.966586 47.7904 BFGS: 219 09:20:32 -152.583247 47.5487 BFGS: 220 09:20:33 -155.121720 47.3165 BFGS: 221 09:20:33 -157.617024 47.0804 BFGS: 222 09:20:33 -160.071648 46.8516 BFGS: 223 09:20:33 -162.525835 46.6162 BFGS: 224 09:20:33 -164.991708 46.3756 BFGS: 225 09:20:33 -167.476879 46.1263 BFGS: 226 09:20:33 -169.989287 45.8691 BFGS: 227 09:20:33 -172.547313 45.5959 BFGS: 228 09:20:33 -175.160614 45.3046 BFGS: 229 09:20:33 -177.828905 44.9951 BFGS: 230 09:20:33 -180.566251 44.6555 BFGS: 231 09:20:34 -183.363588 44.2929 BFGS: 232 09:20:34 -186.218456 43.8936 BFGS: 233 09:20:34 -189.128467 43.4537 BFGS: 234 09:20:34 -192.079470 42.9708 BFGS: 235 09:20:34 -195.063593 42.4222 BFGS: 236 09:20:34 -198.011962 41.8585 BFGS: 237 09:20:34 -200.984112 41.1564 BFGS: 238 09:20:34 -203.723808 40.6251 BFGS: 239 09:20:34 -206.667664 39.6040 BFGS: 240 09:20:35 -209.103487 39.1476 BFGS: 241 09:20:35 -211.653279 38.2921 BFGS: 242 09:20:35 -213.928853 37.6798 BFGS: 243 09:20:35 -216.113557 37.0356 BFGS: 244 09:20:35 -218.157071 36.4921 BFGS: 245 09:20:35 -220.109309 35.9973 BFGS: 246 09:20:35 -221.973380 35.5786 BFGS: 247 09:20:35 -223.773784 35.4477 BFGS: 248 09:20:35 -225.520071 35.7823 BFGS: 249 09:20:35 -227.225011 36.0598 BFGS: 250 09:20:36 -228.896921 36.2700 BFGS: 251 09:20:36 -230.545906 36.4021 BFGS: 252 09:20:36 -232.178883 36.4468 BFGS: 253 09:20:36 -233.806291 36.3793 BFGS: 254 09:20:36 -235.429298 36.2093 BFGS: 255 09:20:36 -237.048931 35.9433 BFGS: 256 09:20:36 -238.671699 35.5726 BFGS: 257 09:20:36 -240.292392 35.1153 BFGS: 258 09:20:36 -241.854195 34.5741 BFGS: 259 09:20:37 -243.366465 33.9630 BFGS: 260 09:20:37 -244.838678 33.2882 BFGS: 261 09:20:37 -246.285309 32.7402 BFGS: 262 09:20:37 -247.731260 32.4406 BFGS: 263 09:20:37 -249.220802 32.0718 BFGS: 264 09:20:37 -250.733602 31.6171 BFGS: 265 09:20:38 -252.328085 31.1317 BFGS: 266 09:20:38 -253.947054 30.5859 BFGS: 267 09:20:38 -255.583487 30.0930 BFGS: 268 09:20:38 -257.237276 29.4549 BFGS: 269 09:20:38 -258.963683 28.8481 BFGS: 270 09:20:39 -260.638288 28.1426 BFGS: 271 09:20:39 -262.295930 27.4793 BFGS: 272 09:20:39 -263.892180 26.6637 BFGS: 273 09:20:40 -265.319075 26.0034 BFGS: 274 09:20:40 -266.798762 25.1375 BFGS: 275 09:20:40 -268.263555 24.0726 BFGS: 276 09:20:41 -269.651363 22.9466 BFGS: 277 09:20:41 -270.950569 21.5549 BFGS: 278 09:20:41 -272.192618 20.2870 BFGS: 279 09:20:41 -273.434201 18.5574 BFGS: 280 09:20:42 -274.667172 18.0313 BFGS: 281 09:20:42 -275.929512 17.2775 BFGS: 282 09:20:42 -277.179795 15.9190 BFGS: 283 09:20:42 -278.278310 14.1832 BFGS: 284 09:20:43 -279.158008 15.2032 BFGS: 285 09:20:43 -279.850008 16.3869 BFGS: 286 09:20:43 -280.405880 17.1585 BFGS: 287 09:20:43 -280.870570 17.6625 BFGS: 288 09:20:43 -281.279328 17.9711 BFGS: 289 09:20:43 -281.656187 18.0997 BFGS: 290 09:20:43 -282.015057 18.0444 BFGS: 291 09:20:44 -282.359554 17.7804 BFGS: 292 09:20:44 -282.681983 17.2099 BFGS: 293 09:20:44 -282.966550 16.2314 BFGS: 294 09:20:44 -283.198588 14.6066 BFGS: 295 09:20:44 -283.348942 13.6310 BFGS: 296 09:20:44 -283.793966 11.2359 BFGS: 297 09:20:44 -284.501202 11.1141 BFGS: 298 09:20:44 -285.572351 11.8736 BFGS: 299 09:20:44 -286.614161 11.9460 BFGS: 300 09:20:45 -287.621668 11.4869 BFGS: 301 09:20:45 -288.632786 10.5971 BFGS: 302 09:20:45 -289.654275 9.2856 BFGS: 303 09:20:45 -290.655433 7.5223 BFGS: 304 09:20:45 -291.504075 5.5272 BFGS: 305 09:20:45 -291.853771 4.8072 BFGS: 306 09:20:45 -291.988147 4.3715 BFGS: 307 09:20:45 -292.023544 3.9555 BFGS: 308 09:20:46 -292.032988 3.8642 BFGS: 309 09:20:46 -292.070831 3.5678 BFGS: 310 09:20:46 -292.098361 3.5906 BFGS: 311 09:20:46 -292.222481 4.2044 BFGS: 312 09:20:46 -292.418498 5.3164 BFGS: 313 09:20:46 -292.661189 6.4554 BFGS: 314 09:20:46 -292.934462 7.5677 BFGS: 315 09:20:46 -293.222692 8.6920 BFGS: 316 09:20:47 -293.551997 9.8071 BFGS: 317 09:20:47 -293.949428 10.8813 BFGS: 318 09:20:47 -294.444694 11.8869 BFGS: 319 09:20:47 -295.061107 12.8057 BFGS: 320 09:20:47 -295.812358 13.6252 BFGS: 321 09:20:47 -296.701722 14.3489 BFGS: 322 09:20:47 -297.731246 14.9830 BFGS: 323 09:20:47 -298.897707 15.5354 BFGS: 324 09:20:47 -300.197746 16.0080 BFGS: 325 09:20:48 -301.628617 16.4041 BFGS: 326 09:20:48 -303.185603 16.7175 BFGS: 327 09:20:48 -304.869058 16.9467 BFGS: 328 09:20:48 -306.684477 17.0921 BFGS: 329 09:20:48 -308.623353 17.3947 BFGS: 330 09:20:48 -310.682483 17.7682 BFGS: 331 09:20:48 -312.727759 18.1272 BFGS: 332 09:20:49 -314.695530 18.4413 BFGS: 333 09:20:49 -316.546749 18.7407 BFGS: 334 09:20:49 -318.290329 19.0160 BFGS: 335 09:20:49 -319.933604 19.2212 BFGS: 336 09:20:49 -321.495054 19.3474 BFGS: 337 09:20:49 -322.989294 19.4167 BFGS: 338 09:20:49 -324.423087 19.3016 BFGS: 339 09:20:49 -325.820737 19.0810 BFGS: 340 09:20:49 -327.176830 18.6982 BFGS: 341 09:20:50 -328.480663 18.1498 BFGS: 342 09:20:50 -329.705935 17.4540 BFGS: 343 09:20:50 -330.814307 16.4645 BFGS: 344 09:20:50 -331.778747 15.2644 BFGS: 345 09:20:50 -332.559834 13.8483 BFGS: 346 09:20:50 -333.143854 14.0528 BFGS: 347 09:20:50 -333.557062 14.9572 BFGS: 348 09:20:51 -333.848231 15.5546 BFGS: 349 09:20:51 -334.064934 15.5341 BFGS: 350 09:20:51 -334.301652 14.8355 BFGS: 351 09:20:51 -334.410980 14.1847 BFGS: 352 09:20:51 -334.468205 13.3964 BFGS: 353 09:20:51 -334.495255 13.2183 BFGS: 354 09:20:51 -334.536964 12.8944 BFGS: 355 09:20:51 -334.725684 12.6344 BFGS: 356 09:20:52 -335.325424 11.2729 BFGS: 357 09:20:52 -336.664680 9.5536 BFGS: 358 09:20:52 -337.713249 11.1659 BFGS: 359 09:20:52 -338.560560 11.7253 BFGS: 360 09:20:52 -339.287900 13.0908 BFGS: 361 09:20:52 -339.912659 14.6353 BFGS: 362 09:20:52 -340.458759 16.0028 BFGS: 363 09:20:52 -340.954724 17.2056 BFGS: 364 09:20:53 -341.416130 18.2373 BFGS: 365 09:20:53 -341.880812 19.1422 BFGS: 366 09:20:53 -342.371599 19.9286 BFGS: 367 09:20:53 -342.933820 20.6016 BFGS: 368 09:20:53 -343.580218 21.1740 BFGS: 369 09:20:54 -344.333177 21.6728 BFGS: 370 09:20:54 -345.185383 22.1048 BFGS: 371 09:20:54 -346.153126 22.4967 BFGS: 372 09:20:54 -347.216362 22.8534 BFGS: 373 09:20:54 -348.367874 23.1836 BFGS: 374 09:20:55 -349.571305 23.4881 BFGS: 375 09:20:55 -350.783871 23.7701 BFGS: 376 09:20:55 -351.950079 23.9859 BFGS: 377 09:20:55 -353.025993 24.1078 BFGS: 378 09:20:55 -353.938783 24.0507 BFGS: 379 09:20:56 -354.667927 23.7814 BFGS: 380 09:20:56 -355.221665 23.2534 BFGS: 381 09:20:56 -355.641575 22.6094 BFGS: 382 09:20:56 -355.985095 21.8728 BFGS: 383 09:20:56 -356.291382 21.2125 BFGS: 384 09:20:57 -356.597878 20.5213 BFGS: 385 09:20:57 -356.922871 19.9488 BFGS: 386 09:20:57 -357.320038 19.2819 BFGS: 387 09:20:57 -357.804146 18.9351 BFGS: 388 09:20:57 -358.423140 19.6442 BFGS: 389 09:20:57 -359.136908 20.4315 BFGS: 390 09:20:58 -359.934410 21.0558 BFGS: 391 09:20:58 -360.749892 21.7986 BFGS: 392 09:20:58 -361.471076 22.8664 BFGS: 393 09:20:58 -361.929475 21.9242 BFGS: 394 09:20:58 -362.610088 22.3699 BFGS: 395 09:20:59 -363.122813 22.5277 BFGS: 396 09:20:59 -363.446512 22.5030 BFGS: 397 09:20:59 -363.623016 21.7376 BFGS: 398 09:20:59 -363.770891 20.8973 BFGS: 399 09:20:59 -363.881613 20.0513 BFGS: 400 09:20:59 -363.969288 18.7606 BFGS: 401 09:20:59 -364.005049 18.6037 BFGS: 402 09:21:00 -364.068766 18.6240 BFGS: 403 09:21:00 -364.200309 18.7378 BFGS: 404 09:21:00 -364.518662 19.0853 BFGS: 405 09:21:00 -365.067640 19.6261 BFGS: 406 09:21:00 -365.859301 20.1844 BFGS: 407 09:21:00 -366.901982 20.4600 BFGS: 408 09:21:01 -368.264379 20.4337 BFGS: 409 09:21:01 -369.959459 20.0373 BFGS: 410 09:21:01 -372.000049 19.1951 BFGS: 411 09:21:01 -373.928616 18.0935 BFGS: 412 09:21:01 -375.760677 16.7817 BFGS: 413 09:21:01 -377.532375 15.2404 BFGS: 414 09:21:02 -379.281350 13.3395 BFGS: 415 09:21:02 -380.996679 10.9079 BFGS: 416 09:21:02 -382.628954 7.5702 BFGS: 417 09:21:02 -383.897951 2.3907 BFGS: 418 09:21:02 -384.105011 1.9936 BFGS: 419 09:21:02 -384.204954 1.7942 BFGS: 420 09:21:03 -384.256526 1.3697 BFGS: 421 09:21:03 -384.283648 1.2475 BFGS: 422 09:21:03 -384.294459 1.2329 BFGS: 423 09:21:03 -384.299878 1.0927 BFGS: 424 09:21:03 -384.302972 0.9801 BFGS: 425 09:21:03 -384.304669 1.0794 BFGS: 426 09:21:03 -384.305731 1.2652 BFGS: 427 09:21:04 -384.306134 1.3027 BFGS: 428 09:21:04 -384.309322 1.6739 BFGS: 429 09:21:04 -384.311857 1.8011 BFGS: 430 09:21:04 -384.321484 2.1059 BFGS: 431 09:21:04 -384.341352 2.4878 BFGS: 432 09:21:04 -384.391582 3.1006 BFGS: 433 09:21:05 -384.508429 3.9511 BFGS: 434 09:21:05 -384.678764 4.7405 BFGS: 435 09:21:05 -384.908484 5.2580 BFGS: 436 09:21:05 -385.156243 5.4235 BFGS: 437 09:21:05 -385.385938 5.3721 BFGS: 438 09:21:05 -385.606354 5.3747 BFGS: 439 09:21:06 -385.823809 5.4166 BFGS: 440 09:21:06 -386.040924 5.5452 BFGS: 441 09:21:06 -386.256956 5.7351 BFGS: 442 09:21:06 -386.467092 5.8018 BFGS: 443 09:21:06 -386.669399 5.6879 BFGS: 444 09:21:06 -386.857057 5.3536 BFGS: 445 09:21:06 -387.031502 4.7715 BFGS: 446 09:21:07 -387.190638 4.5578 BFGS: 447 09:21:07 -387.341880 4.8630 BFGS: 448 09:21:07 -387.490666 5.0113 BFGS: 449 09:21:07 -387.658729 4.8741 BFGS: 450 09:21:07 -387.847023 4.5436 BFGS: 451 09:21:07 -388.088962 3.8575 BFGS: 452 09:21:08 -388.343975 3.7673 BFGS: 453 09:21:08 -388.614581 3.5881 BFGS: 454 09:21:08 -388.965090 3.9431 BFGS: 455 09:21:08 -389.182613 3.4973 BFGS: 456 09:21:08 -389.415429 1.6332 BFGS: 457 09:21:08 -389.532294 1.1089 BFGS: 458 09:21:09 -389.584653 0.7261 BFGS: 459 09:21:09 -389.597815 0.7767 BFGS: 460 09:21:09 -389.602783 0.3496 BFGS: 461 09:21:09 -389.604108 0.3424 BFGS: 462 09:21:09 -389.604163 0.3332 BFGS: 463 09:21:09 -389.604215 0.3237 BFGS: 464 09:21:10 -389.604224 0.3188 BFGS: 465 09:21:10 -389.604232 0.3267 BFGS: 466 09:21:10 -389.604235 0.3279 BFGS: 467 09:21:10 -389.604257 0.3333 BFGS: 468 09:21:10 -389.604296 0.3377 BFGS: 469 09:21:10 -389.604413 0.3449 BFGS: 470 09:21:10 -389.604703 0.3539 BFGS: 471 09:21:11 -389.605472 0.3659 BFGS: 472 09:21:11 -389.607450 0.3842 BFGS: 473 09:21:11 -389.612402 0.6038 BFGS: 474 09:21:11 -389.621347 0.7968 BFGS: 475 09:21:11 -389.637400 0.8560 BFGS: 476 09:21:11 -389.651965 0.6165 BFGS: 477 09:21:12 -389.661862 0.1998 BFGS: 478 09:21:12 -389.664448 0.0408 BFGS: 479 09:21:12 -389.664772 0.0247 BFGS: 480 09:21:12 -389.664788 0.0076 BFGS: 481 09:21:12 -389.664789 0.0007 BFGS: 482 09:21:12 -389.664789 0.0002 BFGS: 483 09:21:12 -389.664789 0.0000 BFGS: 484 09:21:13 -389.664789 0.0000 BFGS: 485 09:21:13 -389.664789 0.0000 BFGS: 486 09:21:13 -389.664789 0.0000 BFGS: 487 09:21:13 -389.664789 0.0000 Minimization converged after 487 steps. Maximum force component: 9.721200706013736e-09 eV/Angstrom Maximum stress component: 3.3494012445481903e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[3.59545231e-17 8.19239296e-01 2.50000000e-01] [5.00000000e-01 3.19239296e-01 2.50000000e-01] [1.00000000e+00 1.80760704e-01 7.50000000e-01] [5.00000000e-01 6.80760704e-01 7.50000000e-01] [5.95779289e-01 1.90119475e-01 9.03085779e-01] [4.04220711e-01 1.90119475e-01 5.96914221e-01] [9.57792893e-02 6.90119475e-01 9.03085779e-01] [9.04220711e-01 6.90119475e-01 5.96914221e-01] [4.04220711e-01 8.09880525e-01 9.69142213e-02] [5.95779289e-01 8.09880525e-01 4.03085779e-01] [9.04220711e-01 3.09880525e-01 9.69142213e-02] [9.57792893e-02 3.09880525e-01 4.03085779e-01] [2.72842991e-01 6.76587076e-01 6.04852601e-01] [7.27157009e-01 6.76587076e-01 8.95147399e-01] [7.72842991e-01 1.76587076e-01 6.04852601e-01] [2.27157009e-01 1.76587076e-01 8.95147399e-01] [7.27157009e-01 3.23412924e-01 3.95147399e-01] [2.72842991e-01 3.23412924e-01 1.04852601e-01] [2.27157009e-01 8.23412924e-01 3.95147399e-01] [7.72842991e-01 8.23412924e-01 1.04852601e-01]] cellpar = Cell([[2.866065473694139, 6.757202196152578e-17, 2.4754677861173144], [9.73376777576208e-18, 1.923636885616747, 5.277463895286596e-17], [-0.5888369216768577, 6.643458202457232e-17, 4.168827184484629]]) forces = [[-4.92262849e-26 -9.72120071e-09 -2.66730673e-25] [-4.91901101e-26 -9.72120071e-09 -2.66699428e-25] [ 4.92281430e-26 9.72120071e-09 2.66717518e-25] [ 4.91938262e-26 9.72120071e-09 2.66673119e-25] [-6.13326086e-09 -3.18296591e-09 3.56787947e-10] [ 6.13326086e-09 -3.18296591e-09 -3.56787947e-10] [-6.13326086e-09 -3.18296591e-09 3.56787947e-10] [ 6.13326086e-09 -3.18296591e-09 -3.56787947e-10] [ 6.13326086e-09 3.18296591e-09 -3.56787947e-10] [-6.13326086e-09 3.18296591e-09 3.56787947e-10] [ 6.13326086e-09 3.18296591e-09 -3.56787947e-10] [-6.13326086e-09 3.18296591e-09 3.56787947e-10] [-4.56567461e-09 -9.01257152e-10 -5.58030002e-09] [ 4.56567461e-09 -9.01257152e-10 5.58030002e-09] [-4.56567461e-09 -9.01257152e-10 -5.58030002e-09] [ 4.56567461e-09 -9.01257152e-10 5.58030002e-09] [ 4.56567461e-09 9.01257152e-10 5.58030002e-09] [-4.56567461e-09 9.01257152e-10 -5.58030002e-09] [ 4.56567461e-09 9.01257152e-10 5.58030002e-09] [-4.56567461e-09 9.01257152e-10 -5.58030002e-09]] stress = [-1.10802556e-09 -3.34940124e-09 2.98568030e-10 7.40470122e-27 -1.76670087e-09 4.80732229e-27] energy per atom = -19.483239443290472 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'F', 'F'] representative atom coordinates = [[0. 0.32407854 0.25 ] [0.60275566 0.35049859 0.71251742] [0.39647486 0.00221315 0.60962212]] spacegroup = 15 cell = [[8.7067, 0, 0], [0, 4.4564, 0], [-4.4079210886585, 0, 7.5622080959307]] ========================================= Step Time Energy fmax BFGS: 0 09:21:15 -53.388478 2.0706 BFGS: 1 09:21:15 -53.509715 2.0570 BFGS: 2 09:21:15 -53.675417 0.8228 BFGS: 3 09:21:15 -53.632532 2.0686 BFGS: 4 09:21:15 -53.687365 0.1842 BFGS: 5 09:21:15 -53.688904 0.1802 BFGS: 6 09:21:15 -53.715650 0.2421 BFGS: 7 09:21:15 -53.741970 0.3929 BFGS: 8 09:21:15 -53.768539 0.5158 BFGS: 9 09:21:15 -53.795380 0.6271 BFGS: 10 09:21:15 -53.822353 0.7358 BFGS: 11 09:21:15 -53.849323 0.8459 BFGS: 12 09:21:15 -53.876279 0.9577 BFGS: 13 09:21:15 -53.903208 1.0713 BFGS: 14 09:21:15 -53.930096 1.1868 BFGS: 15 09:21:15 -53.956932 1.3042 BFGS: 16 09:21:15 -53.983706 1.4235 BFGS: 17 09:21:15 -54.010410 1.5448 BFGS: 18 09:21:15 -54.037040 1.6681 BFGS: 19 09:21:15 -54.063594 1.7933 BFGS: 20 09:21:15 -54.090075 1.9204 BFGS: 21 09:21:15 -54.116492 2.0494 BFGS: 22 09:21:15 -54.142857 2.1801 BFGS: 23 09:21:15 -54.169186 2.3124 BFGS: 24 09:21:15 -54.195499 2.4462 BFGS: 25 09:21:15 -54.221815 2.5814 BFGS: 26 09:21:15 -54.248149 2.7180 BFGS: 27 09:21:16 -54.274577 2.8548 BFGS: 28 09:21:16 -54.301625 2.9934 BFGS: 29 09:21:16 -54.328898 3.1337 BFGS: 30 09:21:16 -54.356330 3.2745 BFGS: 31 09:21:16 -54.384049 3.4161 BFGS: 32 09:21:16 -54.412259 3.5579 BFGS: 33 09:21:16 -54.441034 3.6996 BFGS: 34 09:21:16 -54.470637 3.8402 BFGS: 35 09:21:16 -54.501444 3.9785 BFGS: 36 09:21:16 -54.534334 4.1114 BFGS: 37 09:21:16 -54.570385 4.2378 BFGS: 38 09:21:16 -54.610597 4.3529 BFGS: 39 09:21:16 -54.656678 4.4497 BFGS: 40 09:21:16 -54.710848 4.5215 BFGS: 41 09:21:16 -54.776894 4.5561 BFGS: 42 09:21:16 -54.858969 4.5375 BFGS: 43 09:21:16 -54.961688 4.4483 BFGS: 44 09:21:16 -55.089331 4.2692 BFGS: 45 09:21:16 -55.244642 3.9897 BFGS: 46 09:21:16 -55.424211 3.6088 BFGS: 47 09:21:16 -55.620800 3.1423 BFGS: 48 09:21:16 -55.823810 2.6210 BFGS: 49 09:21:16 -56.021509 2.0905 BFGS: 50 09:21:16 -56.209414 1.5728 BFGS: 51 09:21:16 -56.385699 1.0841 BFGS: 52 09:21:16 -56.550000 0.6455 BFGS: 53 09:21:16 -56.701833 0.6610 BFGS: 54 09:21:16 -56.843109 0.7937 BFGS: 55 09:21:16 -56.976069 1.0369 BFGS: 56 09:21:17 -57.102908 1.2659 BFGS: 57 09:21:17 -57.225583 1.4815 BFGS: 58 09:21:17 -57.345721 1.6852 BFGS: 59 09:21:17 -57.464611 1.8787 BFGS: 60 09:21:17 -57.583224 2.0640 BFGS: 61 09:21:17 -57.702244 2.2426 BFGS: 62 09:21:17 -57.821825 2.4188 BFGS: 63 09:21:17 -57.942060 2.5960 BFGS: 64 09:21:17 -58.063666 2.7679 BFGS: 65 09:21:17 -58.187989 2.9412 BFGS: 66 09:21:17 -58.316124 3.1119 BFGS: 67 09:21:17 -58.449048 3.2749 BFGS: 68 09:21:17 -58.587354 3.4360 BFGS: 69 09:21:17 -58.732287 3.5932 BFGS: 70 09:21:17 -58.885064 3.7477 BFGS: 71 09:21:17 -59.045949 3.8987 BFGS: 72 09:21:17 -59.215023 4.0454 BFGS: 73 09:21:17 -59.393393 4.1881 BFGS: 74 09:21:17 -59.583547 4.3272 BFGS: 75 09:21:17 -59.785519 4.4632 BFGS: 76 09:21:17 -60.000321 4.5964 BFGS: 77 09:21:17 -60.229249 4.7275 BFGS: 78 09:21:17 -60.473820 4.8575 BFGS: 79 09:21:17 -60.735707 4.9860 BFGS: 80 09:21:17 -61.016447 5.1155 BFGS: 81 09:21:17 -61.317863 5.2439 BFGS: 82 09:21:17 -61.642330 5.3836 BFGS: 83 09:21:17 -61.991189 5.5146 BFGS: 84 09:21:17 -62.367484 5.6477 BFGS: 85 09:21:17 -62.774113 5.7837 BFGS: 86 09:21:17 -63.214601 5.9236 BFGS: 87 09:21:17 -63.693249 6.0690 BFGS: 88 09:21:17 -64.215084 6.2229 BFGS: 89 09:21:17 -64.786098 6.3833 BFGS: 90 09:21:17 -65.411255 6.5471 BFGS: 91 09:21:18 -66.098605 6.7191 BFGS: 92 09:21:18 -66.855388 6.9017 BFGS: 93 09:21:18 -67.687975 7.0917 BFGS: 94 09:21:18 -68.600735 7.2907 BFGS: 95 09:21:18 -69.590144 7.4976 BFGS: 96 09:21:18 -70.636770 7.7100 BFGS: 97 09:21:18 -71.695467 7.9237 BFGS: 98 09:21:18 -72.656399 8.1342 BFGS: 99 09:21:18 -73.568537 8.3475 BFGS: 100 09:21:18 -74.430120 8.5584 BFGS: 101 09:21:18 -75.249333 8.7684 BFGS: 102 09:21:18 -76.038839 8.9757 BFGS: 103 09:21:18 -76.809657 9.1768 BFGS: 104 09:21:18 -77.568611 9.3667 BFGS: 105 09:21:18 -78.318389 9.5389 BFGS: 106 09:21:18 -79.058554 9.6860 BFGS: 107 09:21:18 -79.784781 9.7950 BFGS: 108 09:21:18 -80.491274 9.8579 BFGS: 109 09:21:18 -81.171754 9.8761 BFGS: 110 09:21:18 -81.821856 9.8376 BFGS: 111 09:21:18 -82.440000 9.7416 BFGS: 112 09:21:18 -83.031245 9.6069 BFGS: 113 09:21:18 -83.604117 9.4555 BFGS: 114 09:21:18 -84.167499 9.2919 BFGS: 115 09:21:18 -84.728940 9.1200 BFGS: 116 09:21:18 -85.292553 9.0089 BFGS: 117 09:21:18 -85.859598 9.0865 BFGS: 118 09:21:18 -86.429441 9.1379 BFGS: 119 09:21:18 -87.000931 9.1664 BFGS: 120 09:21:19 -87.571969 9.1788 BFGS: 121 09:21:19 -88.140339 9.1695 BFGS: 122 09:21:19 -88.703042 9.1339 BFGS: 123 09:21:19 -89.257393 9.0647 BFGS: 124 09:21:19 -89.801287 8.9555 BFGS: 125 09:21:19 -90.334755 8.7994 BFGS: 126 09:21:19 -90.858865 8.6061 BFGS: 127 09:21:19 -91.375665 8.3733 BFGS: 128 09:21:19 -91.887480 8.1180 BFGS: 129 09:21:19 -92.395084 7.8535 BFGS: 130 09:21:19 -92.898561 7.5938 BFGS: 131 09:21:19 -93.397904 7.3555 BFGS: 132 09:21:19 -93.892304 7.1506 BFGS: 133 09:21:19 -94.381281 6.9857 BFGS: 134 09:21:19 -94.864801 6.8642 BFGS: 135 09:21:19 -95.342698 6.7831 BFGS: 136 09:21:19 -95.815547 6.7365 BFGS: 137 09:21:19 -96.283838 6.7198 BFGS: 138 09:21:19 -96.748728 6.7231 BFGS: 139 09:21:19 -97.211134 6.7391 BFGS: 140 09:21:19 -97.672019 6.7624 BFGS: 141 09:21:19 -98.132031 6.7864 BFGS: 142 09:21:19 -98.591777 6.8079 BFGS: 143 09:21:19 -99.052894 6.8244 BFGS: 144 09:21:19 -99.513254 6.8341 BFGS: 145 09:21:20 -99.974931 6.8350 BFGS: 146 09:21:20 -100.437404 6.8280 BFGS: 147 09:21:20 -100.900932 6.8117 BFGS: 148 09:21:20 -101.365790 6.7854 BFGS: 149 09:21:20 -101.831929 6.7501 BFGS: 150 09:21:20 -102.299052 6.7021 BFGS: 151 09:21:20 -102.765408 6.7789 BFGS: 152 09:21:20 -103.232055 7.1113 BFGS: 153 09:21:20 -103.698396 7.4640 BFGS: 154 09:21:20 -104.164270 7.8298 BFGS: 155 09:21:20 -104.626350 8.2031 BFGS: 156 09:21:20 -105.083064 8.5780 BFGS: 157 09:21:20 -105.529519 8.9496 BFGS: 158 09:21:20 -105.961691 9.3046 BFGS: 159 09:21:20 -106.373162 9.6357 BFGS: 160 09:21:20 -106.763742 9.9175 BFGS: 161 09:21:20 -107.137388 10.1372 BFGS: 162 09:21:20 -107.499328 10.2956 BFGS: 163 09:21:20 -107.852505 10.4083 BFGS: 164 09:21:21 -108.195651 10.4918 BFGS: 165 09:21:21 -108.532221 10.5541 BFGS: 166 09:21:21 -108.862542 10.6066 BFGS: 167 09:21:21 -109.185378 10.6539 BFGS: 168 09:21:21 -109.505581 10.6980 BFGS: 169 09:21:21 -109.830791 10.7250 BFGS: 170 09:21:21 -110.160027 10.7456 BFGS: 171 09:21:21 -110.501900 10.7510 BFGS: 172 09:21:21 -110.865897 10.7375 BFGS: 173 09:21:21 -111.265809 10.6989 BFGS: 174 09:21:21 -111.713091 10.6392 BFGS: 175 09:21:21 -112.222330 10.5573 BFGS: 176 09:21:21 -112.810432 10.4538 BFGS: 177 09:21:21 -113.501507 10.3238 BFGS: 178 09:21:21 -114.313637 10.1755 BFGS: 179 09:21:21 -115.202198 10.0162 BFGS: 180 09:21:21 -116.066366 9.8725 BFGS: 181 09:21:21 -116.907703 9.7376 BFGS: 182 09:21:22 -117.729291 9.6140 BFGS: 183 09:21:22 -118.537190 9.4984 BFGS: 184 09:21:22 -119.335689 9.3871 BFGS: 185 09:21:22 -120.130819 9.2816 BFGS: 186 09:21:22 -120.928998 9.1794 BFGS: 187 09:21:22 -121.736313 9.0798 BFGS: 188 09:21:22 -122.553668 8.9843 BFGS: 189 09:21:22 -123.379277 8.8938 BFGS: 190 09:21:22 -124.213846 8.8047 BFGS: 191 09:21:22 -125.062960 8.7225 BFGS: 192 09:21:22 -125.926131 8.6454 BFGS: 193 09:21:22 -126.807294 8.5726 BFGS: 194 09:21:22 -127.707077 8.5043 BFGS: 195 09:21:22 -128.627659 8.4419 BFGS: 196 09:21:22 -129.572665 8.3811 BFGS: 197 09:21:23 -130.543142 8.3241 BFGS: 198 09:21:23 -131.539843 8.2690 BFGS: 199 09:21:23 -132.564229 8.2211 BFGS: 200 09:21:23 -133.618367 8.1764 BFGS: 201 09:21:23 -134.708459 8.1343 BFGS: 202 09:21:23 -135.834907 8.3493 BFGS: 203 09:21:23 -136.994213 8.6562 BFGS: 204 09:21:23 -138.186427 8.9632 BFGS: 205 09:21:23 -139.416893 9.2792 BFGS: 206 09:21:23 -140.681612 9.6007 BFGS: 207 09:21:23 -141.981284 9.9314 BFGS: 208 09:21:23 -143.316775 10.2700 BFGS: 209 09:21:23 -144.688237 10.6133 BFGS: 210 09:21:23 -146.092387 10.9569 BFGS: 211 09:21:24 -147.532183 11.3165 BFGS: 212 09:21:24 -149.007200 11.6747 BFGS: 213 09:21:24 -150.512596 12.0265 BFGS: 214 09:21:24 -152.052103 12.4106 BFGS: 215 09:21:24 -153.622779 12.7593 BFGS: 216 09:21:24 -155.224417 13.1067 BFGS: 217 09:21:24 -156.854294 13.4521 BFGS: 218 09:21:24 -158.509424 13.7840 BFGS: 219 09:21:24 -160.185111 14.1121 BFGS: 220 09:21:24 -161.878988 14.4126 BFGS: 221 09:21:24 -163.592273 14.7007 BFGS: 222 09:21:24 -165.315366 14.9569 BFGS: 223 09:21:25 -167.041968 15.1801 BFGS: 224 09:21:25 -168.769341 15.3720 BFGS: 225 09:21:25 -170.493102 15.5097 BFGS: 226 09:21:25 -172.206233 15.5997 BFGS: 227 09:21:25 -173.908157 15.6379 BFGS: 228 09:21:25 -175.486853 15.6228 BFGS: 229 09:21:25 -176.838154 15.5486 BFGS: 230 09:21:25 -177.922971 15.4429 BFGS: 231 09:21:25 -179.421982 15.2336 BFGS: 232 09:21:25 -180.700461 14.8917 BFGS: 233 09:21:25 -181.917556 14.4628 BFGS: 234 09:21:26 -183.118945 13.9488 BFGS: 235 09:21:26 -184.293760 13.3549 BFGS: 236 09:21:26 -185.459733 12.6982 BFGS: 237 09:21:26 -186.619269 11.9800 BFGS: 238 09:21:26 -187.760890 11.5950 BFGS: 239 09:21:26 -188.903985 11.6651 BFGS: 240 09:21:26 -190.043806 11.7561 BFGS: 241 09:21:26 -191.182630 11.8719 BFGS: 242 09:21:26 -192.328316 12.0168 BFGS: 243 09:21:26 -193.479952 12.1920 BFGS: 244 09:21:26 -194.654703 12.3976 BFGS: 245 09:21:27 -195.849582 12.6357 BFGS: 246 09:21:27 -197.076898 12.9192 BFGS: 247 09:21:27 -198.349049 13.2304 BFGS: 248 09:21:27 -199.671027 13.5780 BFGS: 249 09:21:27 -200.990441 13.9420 BFGS: 250 09:21:27 -202.261249 14.3068 BFGS: 251 09:21:27 -203.435228 14.6449 BFGS: 252 09:21:27 -204.271996 14.7961 BFGS: 253 09:21:27 -205.326325 15.0271 BFGS: 254 09:21:27 -206.521599 15.3515 BFGS: 255 09:21:28 -207.619553 15.5818 BFGS: 256 09:21:28 -208.903515 15.9045 BFGS: 257 09:21:28 -210.462416 16.1466 BFGS: 258 09:21:28 -212.065247 16.3232 BFGS: 259 09:21:28 -213.771018 16.7066 BFGS: 260 09:21:28 -215.685856 17.0671 BFGS: 261 09:21:28 -217.810124 17.4441 BFGS: 262 09:21:28 -220.117146 17.8212 BFGS: 263 09:21:28 -222.573418 18.2028 BFGS: 264 09:21:28 -225.142968 18.5680 BFGS: 265 09:21:29 -227.787530 18.9101 BFGS: 266 09:21:29 -230.459792 19.2481 BFGS: 267 09:21:29 -233.067882 19.5464 BFGS: 268 09:21:29 -235.511476 19.8022 BFGS: 269 09:21:29 -237.779902 19.9984 BFGS: 270 09:21:29 -239.831234 20.1439 BFGS: 271 09:21:29 -241.734061 20.2596 BFGS: 272 09:21:29 -243.529195 20.3476 BFGS: 273 09:21:29 -245.243459 20.4091 BFGS: 274 09:21:30 -246.896647 20.4563 BFGS: 275 09:21:30 -248.501420 20.4803 BFGS: 276 09:21:30 -250.070800 20.4632 BFGS: 277 09:21:30 -251.621957 20.4224 BFGS: 278 09:21:30 -253.168262 20.3724 BFGS: 279 09:21:30 -254.710184 20.2903 BFGS: 280 09:21:30 -256.243402 20.1900 BFGS: 281 09:21:30 -257.769351 20.0787 BFGS: 282 09:21:30 -259.288766 19.9422 BFGS: 283 09:21:31 -260.810105 19.8415 BFGS: 284 09:21:31 -262.316328 19.6763 BFGS: 285 09:21:31 -263.834013 19.5083 BFGS: 286 09:21:31 -265.357605 19.3250 BFGS: 287 09:21:31 -266.891165 19.1344 BFGS: 288 09:21:31 -268.433858 18.9584 BFGS: 289 09:21:31 -269.982572 18.7501 BFGS: 290 09:21:31 -271.546353 18.5489 BFGS: 291 09:21:32 -273.121858 18.3335 BFGS: 292 09:21:32 -274.718947 18.1213 BFGS: 293 09:21:32 -276.332305 17.9161 BFGS: 294 09:21:32 -277.958166 17.7011 BFGS: 295 09:21:32 -279.608659 17.4843 BFGS: 296 09:21:32 -281.281558 17.2773 BFGS: 297 09:21:32 -282.969900 17.0456 BFGS: 298 09:21:32 -284.693345 16.8199 BFGS: 299 09:21:33 -286.425045 16.6158 BFGS: 300 09:21:33 -288.152188 16.3734 BFGS: 301 09:21:33 -289.922101 16.1520 BFGS: 302 09:21:33 -291.696667 15.9132 BFGS: 303 09:21:33 -293.486905 15.6960 BFGS: 304 09:21:33 -295.263652 15.4265 BFGS: 305 09:21:33 -297.084388 15.1590 BFGS: 306 09:21:33 -298.905191 14.8379 BFGS: 307 09:21:34 -300.761226 14.5105 BFGS: 308 09:21:34 -302.628910 14.1378 BFGS: 309 09:21:34 -304.520300 13.7965 BFGS: 310 09:21:34 -306.454352 14.0925 BFGS: 311 09:21:34 -308.415940 14.7447 BFGS: 312 09:21:34 -310.394659 15.3909 BFGS: 313 09:21:34 -312.407721 16.0263 BFGS: 314 09:21:35 -314.382826 16.6363 BFGS: 315 09:21:35 -316.402054 17.2334 BFGS: 316 09:21:35 -318.315445 17.7811 BFGS: 317 09:21:35 -320.301368 18.2978 BFGS: 318 09:21:35 -322.119548 18.7450 BFGS: 319 09:21:35 -324.104882 19.1620 BFGS: 320 09:21:35 -325.762325 19.4777 BFGS: 321 09:21:36 -327.713745 19.7856 BFGS: 322 09:21:36 -329.212450 19.9499 BFGS: 323 09:21:36 -330.951530 20.1580 BFGS: 324 09:21:36 -332.369282 20.1822 BFGS: 325 09:21:36 -333.920806 20.2800 BFGS: 326 09:21:36 -335.289931 21.8518 BFGS: 327 09:21:37 -336.450900 24.0916 BFGS: 328 09:21:37 -337.462635 25.9102 BFGS: 329 09:21:37 -338.388294 27.5122 BFGS: 330 09:21:37 -339.250922 28.8584 BFGS: 331 09:21:37 -340.080108 30.0856 BFGS: 332 09:21:37 -340.883296 31.1303 BFGS: 333 09:21:37 -341.681492 32.0987 BFGS: 334 09:21:38 -342.475663 32.9168 BFGS: 335 09:21:38 -343.293196 33.6963 BFGS: 336 09:21:38 -344.140213 34.3202 BFGS: 337 09:21:38 -345.040188 34.9532 BFGS: 338 09:21:38 -345.966840 35.3696 BFGS: 339 09:21:38 -346.954115 35.8181 BFGS: 340 09:21:39 -347.958074 36.0007 BFGS: 341 09:21:39 -349.025546 36.1811 BFGS: 342 09:21:39 -350.108292 36.0598 BFGS: 343 09:21:39 -351.260766 35.8691 BFGS: 344 09:21:39 -352.440584 35.3705 BFGS: 345 09:21:39 -353.712007 34.6760 BFGS: 346 09:21:40 -355.043741 33.5896 BFGS: 347 09:21:40 -356.523076 32.1224 BFGS: 348 09:21:40 -358.111290 30.0669 BFGS: 349 09:21:40 -359.976102 27.2127 BFGS: 350 09:21:40 -361.679697 24.9081 BFGS: 351 09:21:40 -363.236040 22.4791 BFGS: 352 09:21:40 -364.599164 19.5478 BFGS: 353 09:21:41 -365.814644 16.7715 BFGS: 354 09:21:41 -366.976562 13.9594 BFGS: 355 09:21:41 -368.084997 13.5191 BFGS: 356 09:21:41 -369.166274 13.5475 BFGS: 357 09:21:41 -370.219894 13.6266 BFGS: 358 09:21:41 -371.246408 13.7116 BFGS: 359 09:21:41 -372.255692 13.7939 BFGS: 360 09:21:42 -373.250909 13.8564 BFGS: 361 09:21:42 -374.226970 13.8930 BFGS: 362 09:21:42 -375.184063 13.8974 BFGS: 363 09:21:42 -376.117047 13.8672 BFGS: 364 09:21:42 -377.029850 13.7911 BFGS: 365 09:21:42 -377.924495 13.6632 BFGS: 366 09:21:42 -378.800124 13.4767 BFGS: 367 09:21:43 -379.654455 13.2280 BFGS: 368 09:21:43 -380.489770 12.9060 BFGS: 369 09:21:43 -381.302988 12.5055 BFGS: 370 09:21:43 -382.096422 12.0088 BFGS: 371 09:21:43 -382.868048 11.4018 BFGS: 372 09:21:43 -383.615574 10.6660 BFGS: 373 09:21:44 -384.339621 9.7622 BFGS: 374 09:21:44 -385.044898 8.6384 BFGS: 375 09:21:44 -385.728647 7.6156 BFGS: 376 09:21:44 -386.431728 7.3739 BFGS: 377 09:21:44 -386.959829 7.4098 BFGS: 378 09:21:44 -387.460370 7.0703 BFGS: 379 09:21:44 -387.797223 6.5398 BFGS: 380 09:21:45 -388.071920 5.9128 BFGS: 381 09:21:45 -388.303218 5.1396 BFGS: 382 09:21:45 -388.494983 4.2052 BFGS: 383 09:21:45 -388.645416 3.1120 BFGS: 384 09:21:45 -388.753318 2.8722 BFGS: 385 09:21:45 -388.816943 2.7761 BFGS: 386 09:21:46 -388.838689 2.6464 BFGS: 387 09:21:46 -388.855762 2.4829 BFGS: 388 09:21:46 -388.877765 2.2423 BFGS: 389 09:21:46 -388.895909 1.9766 BFGS: 390 09:21:46 -388.926520 1.5754 BFGS: 391 09:21:46 -388.958364 1.1669 BFGS: 392 09:21:46 -388.979736 1.1008 BFGS: 393 09:21:47 -388.986925 0.9343 BFGS: 394 09:21:47 -388.991762 0.8053 BFGS: 395 09:21:47 -388.997016 0.8906 BFGS: 396 09:21:47 -389.006243 0.9616 BFGS: 397 09:21:47 -389.020968 1.0126 BFGS: 398 09:21:47 -389.044359 1.0096 BFGS: 399 09:21:47 -389.071979 0.8799 BFGS: 400 09:21:48 -389.096674 0.7610 BFGS: 401 09:21:48 -389.112071 0.4565 BFGS: 402 09:21:48 -389.119388 0.4333 BFGS: 403 09:21:48 -389.122532 0.3260 BFGS: 404 09:21:48 -389.123542 0.2334 BFGS: 405 09:21:48 -389.123726 0.2121 BFGS: 406 09:21:48 -389.123754 0.2062 BFGS: 407 09:21:49 -389.123759 0.1999 BFGS: 408 09:21:49 -389.123762 0.1952 BFGS: 409 09:21:49 -389.123769 0.1885 BFGS: 410 09:21:49 -389.123786 0.1791 BFGS: 411 09:21:49 -389.123831 0.1660 BFGS: 412 09:21:49 -389.123945 0.1637 BFGS: 413 09:21:50 -389.124247 0.1592 BFGS: 414 09:21:50 -389.125041 0.2313 BFGS: 415 09:21:50 -389.127212 0.3718 BFGS: 416 09:21:50 -389.133495 0.6287 BFGS: 417 09:21:50 -389.153208 1.1069 BFGS: 418 09:21:50 -389.174439 2.1074 BFGS: 419 09:21:50 -389.226812 1.9328 BFGS: 420 09:21:51 -389.367571 1.9364 BFGS: 421 09:21:51 -389.511880 1.4146 BFGS: 422 09:21:51 -389.607207 0.9055 BFGS: 423 09:21:51 -389.624823 0.7527 BFGS: 424 09:21:51 -389.641235 0.3045 BFGS: 425 09:21:51 -389.648641 0.2799 BFGS: 426 09:21:51 -389.659687 0.2891 BFGS: 427 09:21:52 -389.663526 0.1792 BFGS: 428 09:21:52 -389.664596 0.0572 BFGS: 429 09:21:52 -389.664748 0.0225 BFGS: 430 09:21:52 -389.664783 0.0108 BFGS: 431 09:21:52 -389.664788 0.0051 BFGS: 432 09:21:52 -389.664789 0.0012 BFGS: 433 09:21:52 -389.664789 0.0006 BFGS: 434 09:21:53 -389.664789 0.0002 BFGS: 435 09:21:53 -389.664789 0.0000 BFGS: 436 09:21:53 -389.664789 0.0000 BFGS: 437 09:21:53 -389.664789 0.0000 BFGS: 438 09:21:53 -389.664789 0.0000 BFGS: 439 09:21:53 -389.664789 0.0000 BFGS: 440 09:21:54 -389.664789 0.0000 BFGS: 441 09:21:54 -389.664789 0.0000 Minimization converged after 441 steps. Maximum force component: 8.265597567258838e-09 eV/Angstrom Maximum stress component: 2.234757510495591e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[5.71118528e-17 3.19239296e-01 2.50000000e-01] [5.00000000e-01 8.19239296e-01 2.50000000e-01] [1.00000000e+00 6.80760704e-01 7.50000000e-01] [5.00000000e-01 1.80760704e-01 7.50000000e-01] [7.72842991e-01 6.76587076e-01 8.95147399e-01] [2.27157009e-01 6.76587076e-01 6.04852601e-01] [2.72842991e-01 1.76587076e-01 8.95147399e-01] [7.27157009e-01 1.76587076e-01 6.04852601e-01] [2.27157009e-01 3.23412924e-01 1.04852601e-01] [7.72842991e-01 3.23412924e-01 3.95147399e-01] [7.27157009e-01 8.23412924e-01 1.04852601e-01] [2.72842991e-01 8.23412924e-01 3.95147399e-01] [4.04220711e-01 3.09880525e-01 4.03085779e-01] [5.95779289e-01 3.09880525e-01 9.69142213e-02] [9.04220711e-01 8.09880525e-01 4.03085779e-01] [9.57792892e-02 8.09880525e-01 9.69142213e-02] [5.95779289e-01 6.90119475e-01 5.96914221e-01] [4.04220711e-01 6.90119475e-01 9.03085779e-01] [9.57792892e-02 1.90119475e-01 5.96914221e-01] [9.04220711e-01 1.90119475e-01 9.03085779e-01]] cellpar = Cell([[3.7870005610410846, -9.733768479188525e-18, 0.02998015943291824], [1.804911351793141e-17, 1.9236368856431358, 1.4011417795169262e-18], [-2.3072964015424313, 1.2290283175722716e-17, 3.5216803275381676]]) forces = [[ 7.69650634e-26 8.20200003e-09 5.96307373e-27] [ 7.69630057e-26 8.20200003e-09 5.92954714e-27] [-7.69577828e-26 -8.20200003e-09 -5.97418619e-27] [-7.69650634e-26 -8.20200003e-09 -5.96307373e-27] [-3.96945284e-09 7.44295891e-10 8.26559757e-09] [ 3.96945284e-09 7.44295891e-10 -8.26559757e-09] [-3.96945284e-09 7.44295891e-10 8.26559757e-09] [ 3.96945284e-09 7.44295891e-10 -8.26559757e-09] [ 3.96945284e-09 -7.44295891e-10 -8.26559757e-09] [-3.96945284e-09 -7.44295891e-10 8.26559757e-09] [ 3.96945284e-09 -7.44295891e-10 -8.26559757e-09] [-3.96945284e-09 -7.44295891e-10 8.26559757e-09] [-2.24895883e-10 -3.98837621e-09 6.84351841e-09] [ 2.24895883e-10 -3.98837621e-09 -6.84351841e-09] [-2.24895883e-10 -3.98837621e-09 6.84351841e-09] [ 2.24895883e-10 -3.98837621e-09 -6.84351841e-09] [ 2.24895883e-10 3.98837621e-09 -6.84351841e-09] [-2.24895883e-10 3.98837621e-09 6.84351841e-09] [ 2.24895883e-10 3.98837621e-09 -6.84351841e-09] [-2.24895883e-10 3.98837621e-09 6.84351841e-09]] stress = [ 4.51728827e-10 1.01951085e-09 -1.70784146e-11 -2.02619087e-26 2.23475751e-09 2.39491867e-27] energy per atom = -19.48323944329062 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0